Comparative density functional study of antioxidative activity of the hydroxybenzoic acids and their anions

Authors : Zoran MARKOVIC, Jelena DJOROVIC, Jasmina M. Dimitric MARKOVIC, Radomir BIOCANIN, Dragan AMIC

Pages : 499-509

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Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :Hydroxybenzoic acids insert ignore into journalissuearticles values(HBAs); and their anions play an important role in the food and pharmaceutical industries because of their antioxidant activity. In this study, we examined the mechanisms of the free radical scavenging action of HBAs and their anions using density functional theory insert ignore into journalissuearticles values(DFT); methods. Reaction enthalpies related to the mechanisms of free radical scavenging by the investigated species were calculated by DFT methods in water, DMSO, pentylethanoate, and benzene. Hydrogen atom transfer insert ignore into journalissuearticles values(HAT); is a preferred reaction pathway in benzene, while sequential proton loss electron transfer insert ignore into journalissuearticles values(SPLET); is a predominant reaction pathway in polar solvents, water, and DMSO for all species. For anions of HBAs, HAT and SPLET mechanisms in pentylethanoate are competitive, while SPLET is the most probable pathway in the case of HBAs.
Keywords : Hydroxybenzoic acids, HAT, BDE, SPLET